On Tuesday 27 June 2006 12:00, Jo Shields wrote: > Francesco Pietra wrote: > > I was just trying to compile dalton-2.0, not gamess, and I absolutely > > need parallelization for dft calculations. Serial installation would not > > allow me to deal with the large molecules of my interest. > > > > On Tuesday 27 June 2006 10:18, Stefano Simonucci wrote: > >> On Tue, 2006-06-27 at 07:16 +0200, Francesco Pietra wrote: > >>> Stefano, accepting your experience I started preparing Makefile.config > >>> indicaring g77 for Fortran and gcc for C (I am at amd64 debian etch, > >>> parallel machine dual opteron) yesterday I went on obtaining > >>> successfully makefile.config and an invite to run make, although none > >>> of the mathem libraries had been found. The program specifically said > >>> "should I proceed without"? I said yes, but I did not run make. > >> > >> I don't have experience of GAMESS's compilation. I only have experience > >> of Dalton and, obviously, of my programs. I have etch AMD64 and I know > >> that g77 and gfortran are two distinct compilers. The installation of > >> gfortran or g77 is not automatic with the installation of gcc. > > > > I have installed g77 separately, after that gcc was already installed and > > dalton ./configure was apparently pleased with that. > > > >> Moreover > >> maybe you need other mathematical libraries .... > > > > Yes, I have been informed that the highly specialized libraries libatlas > > have to found (where?) > > atlas3-headers - Automatically Tuned Linear Algebra Software,C header files > OK, installed #aptitude install atlas3-headers
> >> I have often added (manually) symbolic link to satisfy the dependencies > >> of configure (for example > >> "ln -s /usr/lib/libblas.so.3 /usr/lib/libblas.so"). > >> I don't know the reason for which the symbolic links as libblas.so -> > >> libblas.so.3 are not always created. In these cases, nevertheless, the > >> configure is not able to find the libraries. > > > > I have not examined carefully these suggestions from you because I am > > pressed at the moment and _- most importantly- because of my doubts below > > wheteher I can go on anyway. > > > > What I also understand is that probably my system lacks the > > parallelization software mpich (that is probably available on internet: > > for debian?) > > mpich-bin - MPI parallel computing system implementation > mpich-mpd-bin - MPI parallel computing system implementation, MPD version > mpich-shmem-bin - MPI parallel computing system implementation, SHMEM > version > libmpich-mpd1.0-dev - mpich static libraries and development files > libmpich-mpd1.0c2 - mpich-mpd runtime shared library > libmpich-shmem1.0-dev - mpich static libraries and development files > libmpich-shmem1.0c2 - mpich-shmem runtime shared library > libmpich1.0-dev - mpich static libraries and development files > libmpich1.0c2 - mpich runtime shared library Stefano, you have experince with the compilation of Dalton-2.0: should I install ALL these packages? > > > However, I do not understand whether dft, like nevpt is only distributed > > in cvs version. In that case I can do nothing. I have been informed that dft allow parallelization, so that it is interesting to go on. Hi Jo: I have also been indicated - by people who probably do not know debian but are masters of Dalton - to compile mpich, whereby all libraries are compiled at 64bit on my system. Do the above packages do the job, with no need to compile mpich? Having examined the packages I expect Yes. Thanks a lot francesco > > > > All these efforts because mpqc - which is parallelized - hangs with my > > molecules (in spite of running correctly with simple molecules). > > > > Ciao > > francesco > > > >> Stefano -- To UNSUBSCRIBE, email to [EMAIL PROTECTED] with a subject of "unsubscribe". Trouble? Contact [EMAIL PROTECTED]
